[(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 464657
• 分子式: C20H29F3N2O2
• 平均质量: 386.4516696
• 单一同位素质量: 386.21811284
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H29F3N2O2/c21-20(22,23)19-3-1-15(2-4-19)9-25-11-17(18(12-25)14-27)10-24-7-5-16(13-26)6-8-24/h1-4,16-18,26-27H,5-14H2/t17-,18-/m1/s1
• InChIKey: QOXUSCYIYZWMCO-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-[4-(trifluoromethyl)benzyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.140965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7232883
• LogD (pH = 7.4): -1.0657319
• Log P: 1.6253973
• 摩尔折射率: 100.9875 cm^3
• 极化性: 38.104767 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.37
• LOG S: -2.18
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 7